git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4254 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/MAKE/Makefile.jaguar

@@ -0,0 +1,99 @@
+# jaguar = ORNL Jaguar Cray XT5, CC, native MPICH, FFTW
+
+SHELL = /bin/sh
+
+# ---------------------------------------------------------------------
+# compiler/linker settings
+# specify flags and libraries needed for your compiler
+
+CXX =           CC
+CCFLAGS =	-g -O
+DEPFLAGS =	-M
+LINK =		$(CXX)
+LINKFLAGS =	-g -O
+LIB =           
+ARCHIVE =	ar
+ARFLAGS =	-rc
+SIZE =		size
+
+# ---------------------------------------------------------------------
+# LAMMPS-specific settings
+# specify settings for LAMMPS features you will use
+
+# LAMMPS ifdef options, see doc/Section_start.html
+
+LMP_INC =	-DLAMMPS_GZIP
+
+# MPI library, can be src/STUBS dummy lib
+# INC = path for mpi.h, MPI compiler settings
+# PATH = path for MPI library
+# LIB = name of MPI library
+
+MPI_INC =       -DMPICH_IGNORE_CXX_SEEK 
+MPI_PATH = 
+MPI_LIB =	-lmpich -lpthread
+
+# FFT library, can be -DFFT_NONE if not using PPPM from KSPACE package
+# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
+# PATH = path for FFT library
+# LIB = name of FFT library
+
+# Note: on Jaguar, the normal fftw.h is not installed
+# Thus uou will also need to edit src/fft3d.h and substitute
+# dfftw.h for fftw.h in 2 places
+
+FFTWDIR = /opt/fftw/2.1.5/cnos
+
+FFT_INC =       -DFFT_FFTW -I$(FFTWDIR)/include
+FFT_PATH =	 -L$(FFTWDIR)/lib
+FFT_LIB =	-ldfftw
+
+# additional system libraries needed by LAMMPS package libraries
+# these settings are IGNORED if the corresponding LAMMPS package
+#   (e.g. gpu, meam) is NOT included in the LAMMPS build
+# SYSLIB = names of libraries
+# SYSPATH = paths of libraries
+
+gpu_SYSLIB =       -lcudart
+meam_SYSLIB =      -lifcore -lsvml -lompstub -limf
+reax_SYSLIB =      -lifcore -lsvml -lompstub -limf
+user-atc_SYSLIB =  -lblas -llapack
+
+gpu_SYSPATH =      -L/usr/local/cuda/lib64
+meam_SYSPATH =     -L/opt/intel/fce/10.0.023/lib
+reax_SYSPATH =     -L/opt/intel/fce/10.0.023/lib
+user-atc_SYSPATH = 	
+
+# ---------------------------------------------------------------------
+# build rules and dependencies
+# no need to edit this section
+
+include	Makefile.package
+
+EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC)
+EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(PKG_SYSPATH)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(PKG_SYSLIB)
+
+# Link target
+
+$(EXE):	$(OBJ)
+	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
+	$(SIZE) $(EXE)
+
+# Library target
+
+lib:	$(OBJ)
+	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
+
+# Compilation rules
+
+%.o:%.cpp
+	$(CXX) $(CCFLAGS) $(EXTRA_INC) -c $<
+
+%.d:%.cpp
+	$(CXX) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
+
+# Individual dependencies
+
+DEPENDS = $(OBJ:.o=.d)
+include $(DEPENDS)

src/fix_store_state.cpp

@@ -230,7 +230,7 @@ FixStoreState::FixStoreState(LAMMPS *lmp, int narg, char **arg) :
 
   // optional args
 
-  int comflag = 0;
+  comflag = 0;
 
   while (iarg < narg) {
     if (strcmp(arg[iarg],"com") == 0) {